2-(5-amino-1H-indol-1-yl)-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 265933
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1(c2c(cc1)cc(cc2)N)CC(=O)N1CCOCC1
• Canonical SMILES: Nc1ccc2c(c1)ccn2CC(=O)N1CCOCC1
• InChI: InChI=1S/C14H17N3O2/c15-12-1-2-13-11(9-12)3-4-17(13)10-14(18)16-5-7-19-8-6-16/h1-4,9H,5-8,10,15H2
• InChIKey: GRNOFVOEZBWMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-indol-1-yl)-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(5-aminoindol-1-yl)-1-(morpholin-4-yl)ethanone
• Synonyms: 2-(5-amino-1H-indol-1-yl)-1-(morpholin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD12654343
• PubChem SID: 164321843
• PubChem CID: 43342957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36150497
• LogD (pH = 7.4): 0.36658514
• Log P: 0.36665028
• Molar Refractivity: 73.5163 cm^3
• Polarizability: 28.883894 Å^3
• Polar Surface Area: 60.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.061

Product Information

• Purity: 95%